基于分子对接分析复方一枝黄花喷雾剂抗HIV-1蛋白酶和组织蛋白酶L的研究  

Study on Anti-HIV-1 Protease and Cathepsin L of Compound Solidago virgaurea L.spray based on Molecular Docking Analysis

作　　者：朱海燕 庄田畋 杨欣 危英 李星 陈梅 夏文 周英 ZHU Haiyan;ZHUANG Tiantian;YANG Xin;WEI Ying;LI Xing;CHEN Mei;XIA Wen;ZHOU Ying(Guizhou University of Traditional Chinese Medicine,Guiyang 550025,China;Guizhou Baling Pharmaceutical Co.,Ltd.,Anshun 550001,China)

机构地区：[1]贵州中医药大学,贵州贵阳550025 [2]贵州百灵制药股份有限责任公司,贵阳安顺550001

出　　处：《中国民族民间医药》2022年第23期16-20,26,共6页Chinese Journal of Ethnomedicine and Ethnopharmacy

基　　金：中药、民族药活性评价及药效分子构建研究中心项目(3411-4110000520364);贵州省教育厅创新群体项目(2021018)。

摘　　要：目的:基于分子对接分析复方一枝黄花喷雾剂化学成分与HIV-1蛋白酶和组织蛋白酶L的结合情况。方法:利用TCMSP(Traditional Chinese Medicine Systems Pharmacology)结合文献构建复方一枝黄花喷雾剂小分子配体库,采用Surflex-Dock模块完成复方一枝黄花喷雾剂与HIV-1蛋白酶和组织蛋白酶L的分子对接分析。通过Ligplot计算核心成分与HIV-1蛋白酶和组织蛋白酶L形成的氢键、疏水作用。结果:获得复方一枝黄花喷雾剂活性成分74个,通过分子对接发现,26个活性成分与HIV-1蛋白酶有较好的结合(Total score>7),5个活性成分与Cathepsin L蛋白酶有较好的结合(Total score>7)。Diosmetin与HIV-1蛋白酶相互作用形成四个氢键(Gly27,Gly48,Gly49,Arg8),Harmonyl与HIV-1蛋白酶相互作用形成两个氢键(Arg8,Asp30)。结论:本研究初步筛选复方一枝黄花喷雾剂具有抗HIV-1蛋白酶和组织蛋白酶L的化学成分,为抗病毒药物的开发提供思路。Objective Compound Solidago virgaurea L.antiviral protease activity was analyzed based on the molecular docking using HIV-1 protease and Cathepsin L protease. Methods Using TCMSP(Traditional Chinese Medicine Systems Pharmacology) combined with literature to construct compound Solidago virgaurea L.small molecular ligands library.Using SYBYL 2.1.1 Surflex-the Dock and module of software to complete compound Solidago virgaurea L.with HIV-1 protease and cathepsin L molecular docking analysis of protease.Hydrogen bonds and hydrophobic interactions between core components and HIV-1 protease and cathepsin L were calculated by Ligplot.Results A Total of 74 active components of compound Compound Solidago virgaurea L.spray were obtained, 26 of which showed good binding to HIV-1 protease(Total score >7) and 5 of which showed good binding to Cathepsin L protease(Total score>7).Diosmetin interacts with the HIV-1 protease to form four hydrogen bonds(Gly27,Gly48,Gly49,Arg8) and Harmonyl interacts with the HIV-1 protease to form two hydrogen bonds(Arg8,Asp30).Conclusion In this study, compound Soldenago spray has chemical components against HIV-1 protease and Cathepsin L,which provides ideas for the development of antiviral drugs.

关 键 词：复方一枝黄花喷雾剂 分子对接 HIV-1蛋白酶 组织蛋白酶L 

分 类 号：R285.5[医药卫生—中药学]